From owner-chemistry@ccl.net Sun May 16 02:31:00 2010 From: "partha kundu partha1kundu-*-yahoo.com" To: CCL Subject: CCL: GAR2PED Message-Id: <-41864-100515163437-11086-dUCGwPz5JgwMk+ZhzLiDsQ-.-server.ccl.net> X-Original-From: "partha kundu" Date: Sat, 15 May 2010 16:34:36 -0400 Sent to CCL by: "partha kundu" [partha1kundu+*+yahoo.com] Dear all, I have installed GAR2PED software in my computer. According to the readme file I am typing the command pullarc . But it is saying "-bash: pullarc: command not found". Please suggest me what to do. Thanks in advance. Partha. From owner-chemistry@ccl.net Sun May 16 08:03:00 2010 From: "Jason Swails jason.swails : gmail.com" To: CCL Subject: CCL: GAR2PED Message-Id: <-41865-100516080228-27771-98BATifLAWO6+3brC2uz7g!A!server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=0014852e5b403bc38c0486b4e1c2 Date: Sun, 16 May 2010 08:02:17 -0400 MIME-Version: 1.0 Sent to CCL by: Jason Swails [jason.swails]![gmail.com] --0014852e5b403bc38c0486b4e1c2 Content-Type: text/plain; charset=ISO-8859-1 Hello, When I install gar2ped, it puts two binaries in the gar2ped source directory: pullarc and gar2ped.x. In order to run either of these two programs, you must either add that directory to your PATH in your .***shrc (.cshrc for csh and variants, or .bashrc for bash) (by doing one of the following: for bash/dash/sh: export PATH=/path/to/gar2ped\:$PATH OR for csh/tcsh: setenv PATH "/path/to/gar2ped\:$PATH" ) Then pullarc should work as long as you source your .bashrc or start a new shell. (NOTE that /path/to/gar2ped must be your specific path to your gar2ped source code. Good luck! Jason On Sat, May 15, 2010 at 4:34 PM, partha kundu partha1kundu-*-yahoo.com < owner-chemistry{}ccl.net> wrote: > > Sent to CCL by: "partha kundu" [partha1kundu+*+yahoo.com] > Dear all, > I have installed GAR2PED software in my computer. According to the readme > file I am typing the command pullarc . But it is saying "-bash: > pullarc: command not found". Please suggest me what to do. > Thanks in advance. > Partha.> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --0014852e5b403bc38c0486b4e1c2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

When I install gar2ped, it puts two binaries in the gar2ped s= ource directory: pullarc and gar2ped.x.=A0 In order to run either of these = two programs, you must either add that directory to your PATH in your .***s= hrc (.cshrc for csh and variants, or .bashrc for bash) (by doing one of the= following:

for bash/dash/sh: export PATH=3D/path/to/gar2ped\:$PATH=A0=A0=A0=A0=A0 = OR
for csh/tcsh: setenv PATH "/path/to/gar2ped\:$PATH"
)
Then pullarc should work as long as you source your .bashrc or start a= new shell.

(NOTE that /path/to/gar2ped must be your specific path to your gar2ped = source code.

Good luck!
Jason

O= n Sat, May 15, 2010 at 4:34 PM, partha kundu partha1kundu-*-yahoo.com <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: "partha =A0kundu" [partha1kundu+*+yahoo.com]
Dear all,
I have installed GAR2PED software in my computer. According to the readme f= ile I am typing the command pullarc <filename>. But it is saying =A0&= quot;-bash: pullarc: command not found". Please suggest me what to do.=
Thanks in advance.
Partha.



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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--0014852e5b403bc38c0486b4e1c2-- From owner-chemistry@ccl.net Sun May 16 22:36:01 2010 From: "Joseph Han jhh3851-#-yahoo.com" To: CCL Subject: CCL: Hints for computer purchasing Message-Id: <-41866-100514111836-31357-HpAarxX1s+5x3Snd3ApjBg * server.ccl.net> X-Original-From: Joseph Han Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Date: Fri, 14 May 2010 07:18:04 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joseph Han [jhh3851|-|yahoo.com] Vincent,=0A=0AYou're idea seems reasonable, but another option may be to lo= ok at a single quad-socket AMD system. I believe that one can get a quad-s= ocket 8-core chip systems with 32 GB RAM for about $6000. The net result i= s still 32-cores and 32 GB RAM; however, it's all in a single system which = means less maintenance, the ability to run shared memory applications on al= l 32 cores or a single application using 32 GB RAM, and less power and cool= ing (est. 600 W). Plus, one can later upgrade to 12 core chips for 48 core= s in a single system.=0A=0AThe potential down side is that there would be f= ewer disk drives so disk IO may be a bottleneck.=0A=0AJoseph=0A=0A=0A--- On= Tue, 5/11/10, Vincent Leroux vincent.leroux,+,loria.fr wrote:=0A=0A> From: Vincent Leroux vincent.leroux,+,loria.fr =0A> Subject: CCL: Hints for computer purchasing=0A> To: = "Han, Joseph " =0A> Date: Tuesday, May 11, 2010,= 11:58 AM=0A> =0A> Sent to CCL by: Vincent Leroux [vincent.leroux[a]loria.f= r]=0A> Hi Massimo,=0A> =0A> For $6000 I would personally go for a small clu= ster of 8=0A> nodes, 1 4-core=0A> CPU each. Try to get entry-level motherbo= ards from Asus or=0A> Gigabyte=0A> (reliable brands) with no fancy features= and integrated=0A> graphic circuit,=0A> solid power supplies (I mean, reli= able brand like Seasonic,=0A> Antec,=0A> Enermax, Fortron, and the ~400 W m= odels, not the 800 W=0A> "made for gamers"=0A> ones), 4 GB memory per node,= low capacity hard drive (or no=0A> hard drive=0A> at all for the nodes if = you feel like you can install and=0A> use dedicated=0A> Linux distributions= like PelicanHPC).=0A> =0A> A rough estimate (these are the prices you can = get quite=0A> easily in France):=0A> 8 4-core CPUs (e.g. Intel Q8300) ~ 120= 0 =E2=82=AC=0A> 8 motherboards (e.g. Gigabyte GA-G31M-ES2L) ~ 400 =E2=82=AC= =0A> 8 cases with included power supply (e.g. Antec NSK 6580=0A> 430W - avo= id the=0A> "first price, no brand" ones *at all costs*) ~ 800 =E2=82=AC=0A>= 8 4 GB DDR2 RAM kits (2x2 GB) ~ 1000 =E2=82=AC=0A> 8 hard drives (e.g. Sea= gate 7200.12 250 GB) ~ 400 =E2=82=AC=0A> 1 16*Gigabit switch + cables ~ 100= =E2=82=AC=0A> One or several good UPS devices, if the power sockets in=0A>= the building=0A> are not protected already ~ 500 =E2=82=AC=0A> =0A> I woul= d also suggest backup spare parts, just in case: 2=0A> hard drives, 2=0A> p= ower supplies, 2 12 cm fans, 1 motherboard, 1 RAM kit. Do=0A> not forget to= =0A> make sure the cluster is placed in a well-cooled dedicated=0A> room, w= ithout=0A> the cases being stacked together: when such setups are=0A> pushe= d at full=0A> power, things can get really warm and noisy...=0A> =0A> Of co= urse I assume you are not afraid of building your own=0A> computer=0A> setu= p from the spare parts!=0A> =0A> VL=0A> =0A> =0A> =0A> Le 11/05/10 14:17, M= assimo Ottonelli=0A> massimo],[chimica.unige.it a =C3=A9crit :=0A> > =0A> >= Sent to CCL by: Massimo Ottonelli=0A> [massimo],[chimica.unige.it]=0A> > = =0A> >=C2=A0 Dear all,=0A> >=C2=A0 =C2=A0=C2=A0=C2=A0maybe I am a little bi= t=0A> off-topic but I would like to have your=0A> > hints for the better=C2= =A0 purchasing=0A> >=C2=A0 =C2=A0=C2=A0=C2=A0of a "workstation" focused on= =0A> quantum chemical calulations with the=0A> > bugget of about 6000$.=0A>= > =0A> >=C2=A0 =C2=A0 Regards,=0A> >=C2=A0=C2=A0=C2=A0Massimohttp://www.cc= l.net/chemistry/sub_unsub.shtmlConferences:=0A> > http://server.ccl.net/che= mistry/announcements/conferences/>=0A> =0A> > =0A> >=0A> =0A> =0A> =0A> -= =3D This is automatically added to each message by the=0A> mailing script = =3D-=0A> To recover the email address of the author of the message,=0A> ple= ase change=0A> the strange characters on the top line to the ]^[ sign. You=0A= > can also=0A=0A> = =0A> E-mail to subscribers: CHEMISTRY]^[ccl.net=0A> or use:=0A> =C2=A0 =C2=A0= =C2=A0=0A> =0A> E-mail to = administrators: CHEMISTRY-REQUEST]^[ccl.net=0A> or use=0A> =C2=A0 =C2=A0 =C2= =A0=0A> =0A> Subscribe/Unsu= bscribe: =0A> =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.s= html=0A> =0A=0A> = =0A=0A> Conferences: http://server.ccl.net/c= hemistry/announcements/conferences/=0A> =0A> Search Messages: http://www.cc= l.net/chemistry/searchccl/index.shtml=0A> =0A> If your mail bounces from CC= L with 5.7.1 error, check:=0A> =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spam= mers.txt=0A> =0A= =0A> =0A> =0A>